1-[2,3-bis(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

C27H26F6N8O2 — CID 21098010

IUPAC1-[2,3-bis(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCn1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3C(F)(F)F)cc2)c2cnc(NCCN3CCOCC3)nc21
InChIInChI=1S/C27H26F6N8O2/c1-40-23-18(15-35-24(38-23)34-9-10-41-11-13-43-14-12-41)22(39-40)16-5-7-17(8-6-16)36-25(42)37-20-4-2-3-19(26(28,29)30)21(20)27(31,32)33/h2-8,15H,9-14H2,1H3,(H,34,35,38)(H2,36,37,42)
InChIKeyXAOFFDKARGTQFU-UHFFFAOYSA-N
MW608.55 g/mol
LogP5.46
Rot. Bonds7

About 1-[2,3-bis(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea

1-[2,3-bis(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (PubChem CID 21098010) has the molecular formula C27H26F6N8O2 and a molecular weight of 608.55 g/mol. Its IUPAC name is 1-[2,3-bis(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2,3-bis(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
PubChem CID21098010
Molecular FormulaC27H26F6N8O2
Molecular Weight608.55 g/mol
Exact Mass608.21
IUPAC Name1-[2,3-bis(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea
SMILESCn1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3C(F)(F)F)cc2)c2cnc(NCCN3CCOCC3)nc21
InChIInChI=1S/C27H26F6N8O2/c1-40-23-18(15-35-24(38-23)34-9-10-41-11-13-43-14-12-41)22(39-40)16-5-7-17(8-6-16)36-25(42)37-20-4-2-3-19(26(28,29)30)21(20)27(31,32)33/h2-8,15H,9-14H2,1H3,(H,34,35,38)(H2,36,37,42)
InChIKeyXAOFFDKARGTQFU-UHFFFAOYSA-N
XLogP5.46
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.55
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The IUPAC name of 1-[2,3-bis(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea (CID 21098010) is 1-[2,3-bis(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea.
What is the SMILES notation for 1-[2,3-bis(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The canonical SMILES for 1-[2,3-bis(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is Cn1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3C(F)(F)F)cc2)c2cnc(NCCN3CCOCC3)nc21.
What is the InChIKey of 1-[2,3-bis(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
The InChIKey is XAOFFDKARGTQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N8O2/c1-40-23-18(15-35-24(38-23)34-9-10-41-11-13-43-14-12-41)22(39-40)16-5-7-17(8-6-16)36-25(42)37-20-4-2-3-19(26(28,29)30)21(20)27(31,32)33/h2-8,15H,9-14H2,1H3,(H,34,35,38)(H2,36,37,42).
What are the key properties of 1-[2,3-bis(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea?
1-[2,3-bis(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea has a molecular weight of 608.55 g/mol, XLogP of 5.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(trifluoromethyl)phenyl]-3-[4-[1-methyl-6-(2-morpholin-4-ylethylamino)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]urea is sourced from PubChem (CID 21098010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).